Chemical Properties of Phthalic acid, isobutyl 3-methoxy-4-nitrobenzyl ester

InChI

InChI=1S/C20H21NO7/c1-13(2)11-27-19(22)15-6-4-5-7-16(15)20(23)28-12-14-8-9-17(21(24)25)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3

InChI Key

ICMIQBBNDRPXAC-UHFFFAOYSA-N

Formula

C20H21NO7

SMILES

COc1cc(COC(=O)c2ccccc2C(=O)OCC(C)C)ccc1[N+](=O)[O-]

Molecular Weight¹

387.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	52.23	kJ/mol	Joback Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-5.24		Relay (1.0) Calculated Property
logPoct/wat	3.773		Crippen Calculated Property
McVol	283.310	ml/mol	McGowan Calculated Property
Inp	[3343.00; 3343.00]
Inp	3343.00		NIST
Inp	3343.00		NIST
Tboil	682.00	K	Relay (1.0) Calculated Property
Tfus	319.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[890.21; 914.77]	J/mol×K	[1015.76; 1259.11]
Cp,gas	890.21	J/mol×K	1015.76	Joback Calculated Property
Cp,gas	898.62	J/mol×K	1056.32	Joback Calculated Property
Cp,gas	905.26	J/mol×K	1096.88	Joback Calculated Property
Cp,gas	910.15	J/mol×K	1137.44	Joback Calculated Property
Cp,gas	913.31	J/mol×K	1178.00	Joback Calculated Property
Cp,gas	914.77	J/mol×K	1218.55	Joback Calculated Property
Cp,gas	914.55	J/mol×K	1259.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, isobutyl 3-methoxy-4-nitrobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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